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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094521
CHEMBL2094521
Compound Name
ChEMBL Synonyms DNDI1417199
Max Phase 0
Trade Names
Molecular Formula C16H14N2O2S

Additional synonyms for CHEMBL2094521 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)NC(c1cccs1)c2ccc3cccnc3c2O
Standard InChI InChI=1S/C16H14N2O2S/c1-10(19)18-15(13-5-3-9-21-13)12-7-6-11 ...
Download InChI
Standard InChI Key IHMQFBFTOWOQNP-UHFFFAOYSA-N

Sources

  • Drugs for Neglected Diseases Initiative (DNDi)

Alternate Forms of Compound in ChEMBL


CHEMBL2094521

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
298.4 298.0776 3.23 3 62.22 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.16 9.35 2.07 .58 3 21 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL2094521. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IHMQFBFTOWOQNP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094521



eMolecules 2183131
IBM Patent System 8B71201ECEE808AA3846697ED074911A
MolPort MolPort-007-566-479
PubChem 2921667
PubChem: Thomson Pharma 56346202
SureChEMBL SCHEMBL4044485

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IHMQFBFTOWOQNP-UHFFFAOYSA-N spacer
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